[[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate

C23H36ClN2O13P — CID 118012754

About [[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate

[[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate (PubChem CID 118012754) has the molecular formula C23H36ClN2O13P and a molecular weight of 614.97 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate
• PubChem CID: 118012754
• Molecular Formula: C23H36ClN2O13P
• Molecular Weight: 614.97 g/mol
• Exact Mass: 614.16
• IUPAC Name: [[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@](CCl)(COP(=O)(OCOC(=O)CC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C23H36ClN2O13P/c1-14(2)9-18(28)33-12-36-40(32,37-13-34-21(30)38-15(3)4)35-11-23(10-24)19(29)22(6,31)20(39-23)26-8-7-17(27)25-16(26)5/h7-8,14-15,19-20,29,31H,5,9-13H2,1-4,6H3,(H,25,27)/t19-,20+,22+,23+,40?/m0/s1
• InChIKey: IHCQHKLEURDFPO-BYKWOWBRSA-N
• XLogP: 2.07
• TPSA: 188.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.97
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate?

The IUPAC name of [[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate (CID 118012754) is [[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate.

What is the SMILES notation for [[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate?

The canonical SMILES for [[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate is C=C1NC(=O)C=CN1[C@@H]1O[C@](CCl)(COP(=O)(OCOC(=O)CC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of [[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate?

The InChIKey is IHCQHKLEURDFPO-BYKWOWBRSA-N. The full InChI is InChI=1S/C23H36ClN2O13P/c1-14(2)9-18(28)33-12-36-40(32,37-13-34-21(30)38-15(3)4)35-11-23(10-24)19(29)22(6,31)20(39-23)26-8-7-17(27)25-16(26)5/h7-8,14-15,19-20,29,31H,5,9-13H2,1-4,6H3,(H,25,27)/t19-,20+,22+,23+,40?/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate?

[[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate has a molecular weight of 614.97 g/mol, XLogP of 2.07, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-2-(chloromethyl)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl 3-methylbutanoate is sourced from PubChem (CID 118012754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).